3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C20H19Cl2F3N2O — CID 100607984

IUPAC3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19Cl2F3N2O/c21-16-6-4-14(18(22)13-16)5-7-19(28)27-10-8-26(9-11-27)17-3-1-2-15(12-17)20(23,24)25/h1-4,6,12-13H,5,7-11H2
InChIKeySFSXKVVNLGNKLY-UHFFFAOYSA-N
MW431.29 g/mol
LogP5.29
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 100607984) has the molecular formula C20H19Cl2F3N2O and a molecular weight of 431.29 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID100607984
Molecular FormulaC20H19Cl2F3N2O
Molecular Weight431.29 g/mol
Exact Mass430.08
IUPAC Name3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19Cl2F3N2O/c21-16-6-4-14(18(22)13-16)5-7-19(28)27-10-8-26(9-11-27)17-3-1-2-15(12-17)20(23,24)25/h1-4,6,12-13H,5,7-11H2
InChIKeySFSXKVVNLGNKLY-UHFFFAOYSA-N
XLogP5.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4807104
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
3-chloro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 33233825
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one
CID 20921930
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91412406
N-(3-chlorophenyl)-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 32746543

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 100607984) is 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is SFSXKVVNLGNKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N2O/c21-16-6-4-14(18(22)13-16)5-7-19(28)27-10-8-26(9-11-27)17-3-1-2-15(12-17)20(23,24)25/h1-4,6,12-13H,5,7-11H2.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 431.29 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 100607984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).